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The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses. 相似文献
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Du Yongbo Yu Pengfei Wang Junxiong Zhang Jinping Wang Chang’an Che Defu 《Journal of Thermal Analysis and Calorimetry》2021,143(1):327-334
Journal of Thermal Analysis and Calorimetry - Coal O2/CO2 combustion is a promising carbon capture and storage technology for coal-fired power plant. Char consumption rate prediction is essential... 相似文献
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Prof. Jen-Shyang Ni Tianliang Min Yaxi Li Menglei Zha Dr. Pengfei Zhang Prof. Chun Loong Ho Prof. Kai Li 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(25):10265-10271
Planar luminogens have encountered difficulties in overcoming intrinsic aggregation-caused emission quenching by intermolecular π-π stacking interactions. Although excited-state double-bond reorganization (ESDBR) can guide us on designing planar aggregation-induced emission (AIE) luminogens (AIEgens), its mechanism has yet been elucidated. Major challenges in the field include methods to efficiently restrict ESDBR and enhance AIE performance without using bulky substituents (e.g., tetraphenylethylene and triphenylamine). In this study, we rationally developed fluoro-substituent AIEgens with stronger intermolecular H-bonding interaction for restricted molecular motions and increased crystal density, leading to decreased nonradiative decay rate by one order of magnitude. The adjusted ESDBR properties also show a corresponding response to variation in viscosity. Furthermore, their aggregation-induced reactive oxygen species (ROS) generations have been discovered. The application of such planar AIEgen in treating multidrug-resistant bacteria has been demonstrated in a mouse model. The relationship between ROS generation and distinct E/Z-configurational stacking behaviors have been further understood, providing a design principle for synthesizing planar AIEgen-based photosensitizers. 相似文献
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Styrene (STY) is now produced industrially in fairly large quantities by the dehydrogenation of ethylbenzene (EB) using promoted iron oxide catalyst with superheated steam.In this case, small amount of carbon dioxide formed as a by-product was known to inhibit the catalytic activity of commercial catalyst. Recently, there have been some reports which carbon dioxide showed positive effects to promote catalytic activities on the reaction over several catalysts.In this study, we attempted to combine the dehydrogenation of EB to STY with the carbon dioxide shift-reaction. The combine reaction (EB + CO2 → STY + H2O + CO) can be considered as one of the ways of using CO2 resources and can yield simultaneously STY and Carbon oxide.Alumina oxide catalysts such as Al2O3, Na2O/Al2O3 and K2O/Al2O3 were prepared by the usual impregnation method with an aqueous solution of NaNO3 and KNO3, and then calcined at 650℃ for 5 h in a stream of air. The reaction condition is 600℃, flow of CO2 38ml/mon and space velocity (EB) 1.28h-1. 相似文献
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无偏的岭回归迭代算法 总被引:1,自引:0,他引:1
本文探讨线性模型的无偏的岭回归迭代算法,这种算法保持最小二乘法的性质,当存在较为严重的共线性时,它能给出较为精确的参数及其协差阵的估计值;当存在严格的共线性时,给出参数及其协差阵的无穷多解中的一个,这个解由初值决定。文章还给出了算法的收敛性及一些其它性质的证明。 相似文献
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报道了一种弥散型金属薄膜逾渗系统的制备方法和研究结果。从实验发现这种新型的逾渗系统具有异常的R-I关系、三次谐波系数与独特的电流临界规律。分析表明:这些特性与此类薄膜逾渗结构随电流增大而逐渐变化的过程有关,是由沿膜横向逐渐变化的局域隧道电流(LDTC)与跳跃电导(LDHC)效应引起的。 相似文献
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LUO You-Hua GE Zi-Ming 《理论物理通讯》2006,46(12)
In noncommutative space, we examine the problem of a noninteracting and harmonically trapped BoseEinstein condensate, and derive a simple analytic expression for the effect of spatial noncommutativity on energy spectrum of the condensate. It indicates that the ground-state energy incorporating the spatial noncommutativity is reduced to a lower level, which depends upon the noncommutativity parameter θ. The gap between the noncommutative space and commutative one for the ground-state level of the condensate should be a signal of spatial noncommutativity. 相似文献